Materials Data on KHSeO3 by Materials Project

Abstract

KHSeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.98 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom.